Crystallography Open Database

Information card for entry 7011907

7011906 << 7011907 >> 7011908

Preview

Coordinates	7011907.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	02nts02
Formula	C70 H63 B F24 N3 Rh Si
Calculated formula	C70 H63 B F24 N3 Rh Si
SMILES	C1=2N(C=CN1c1cccc([n]1[Rh]1342[CH]2=[CH]1CC[CH]3=[CH]4CC2)[Si](C)(C)C)c1c(cccc1C(C)C)C(C)C.C(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(F)(F)F.c1cccc(c1)C
Title of publication	C???H activation with N-heterocyclic carbene complexes of iridium and rhodium
Authors of publication	Danopoulos, Andreas A.; Winston, Scott; Hursthouse, Michael B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	16
Pages of publication	3090
a	13.141 ± 0.0004 Å
b	16.6819 ± 0.0004 Å
c	18.5852 ± 0.0007 Å
α	72.274 ± 0.001°
β	69.556 ± 0.001°
γ	69.84 ± 0.002°
Cell volume	3504.33 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.2194
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179823 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/19.	7011907.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011907.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011907.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7011907.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011907.cif